Search Results

Tautomeric forms study of 1H-(2′-pyridyl)-3-methyl-5-hydroxypyrazole and 1H-(2′-pyridyl)-3-phenyl-5-hydroxypyrazole. Synthesis, structure, and cytotoxic activity of their complexes with palladium(II) ions

Authors: Ciolkowski, Michal; Paneth, Piotr; Lorenz, Ingo-Peter; Mayer, Peter; Rozalski, Marek; Krajewska, Urszula; Budzisz, Elzbieta

Source: Journal of Enzyme Inhibition and Medicinal Chemistry, Volume 24, Number 6, December 2009 , pp. 1257-1268(12)

Publisher: Informa Healthcare

Theoretical Study of the Adsorption of 2-Propanol onto Silica Surfaces on the Basis of Ab Initio and Density Functional Calculations

Authors: Abdallah, Mariam R.; Hasan, Muhammad A.; Zaki, Mohamed I.

Source: Adsorption Science and Technology, Volume 27, Number 3, April 2009 , pp. 215-253(39)

Publisher: Multi-Science Publishing Co Ltd

Radiation-induced defects in quartz: a multifrequency EPR study and DFT modelling of new peroxy radicals

Authors: Pan, Yuanming; Nilges, M.J.; Mashkovtsev, R.I.

Source: Mineralogical Magazine, Volume 73, Number 4, August 2009 , pp. 519-535(17)

Publisher: Mineralogical Society

Theoretical calculations of [AlO₄/M⁺]⁰ defects in quartz and crystal-chemical controls on the uptake of Al

Authors: Botis, S.M.; Pan, Yuanming

Source: Mineralogical Magazine, Volume 73, Number 4, August 2009 , pp. 537-550(14)

Publisher: Mineralogical Society

Density Functional Study of M_n (M = Ta, Y; n = 1-4) Clusters Adsorption on Defect-Free MgO(001) Surface

Authors: Wang, Xuemin; Wu, Weidong; Tang, Yongjian

Source: Journal of Scientific Conference Proceedings, Volume 1, Numbers 2-3, June 2009 , pp. 295-299(5)

Publisher: American Scientific Publishers

Theoretical study of the geometrical and electronic structures and thermochemistry of spherophanes

Authors: Saal, Amar; Daul, Claude; Jarrosson, Thibaut; Ouamerali, Ourida

Source: Journal of Molecular Modeling, Volume 15, Number 9, September 2009 , pp. 1067-1078(12)

Publisher: Springer

Theoretical study on the thermal decomposition of model compounds for Poly (dialkyl fumarate)

Authors: Wang, Yanling; Wang, Xueye; Liu, Liming; Peng, Xinyu

Source: Journal of Molecular Modeling, Volume 15, Number 9, September 2009 , pp. 1043-1049(7)

Publisher: Springer

Optical and vibrational properties of 1,2-benzenedicarboxylic anhydride

Authors: Safinejad, F.; Thompson, C.; Asghari-Khiavi, M.

Source: Journal of Molecular Modeling, Volume 15, Number 9, September 2009 , pp. 1119-1124(6)

Publisher: Springer

Theoretical evaluation of the order of reactivity of transfer agents utilized in RAFT polymerization: group Z

Authors: Rodríguez-Sanchez, Isis; Glossman-Mitnik, Daniel; Zaragoza-Contreras, E.

Source: Journal of Molecular Modeling, Volume 15, Number 9, September 2009 , pp. 1133-1143(11)

Publisher: Springer

Predator size, prey size and threshold food densities of diving ducks: does a common prey base support fewer large animals?

Authors: Richman, Samantha E.; Lovvorn, James R.

Source: Journal of Animal Ecology, Volume 78, Number 5, September 2009 , pp. 1033-1042(10)

Publisher: Blackwell Publishing

Exact exchange-correlation potentials in spin-density functional theory and their discontinuities at unit electron number

Authors: Perdew, John P.; Sagvolden, Espen

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1268-1272(5)

Publisher: NRC Research Press

Aromaticity in pericondensed cyclopenta-fused polycyclic aromatic hydrocarbons determined by density functional theory nucleus-independent chemical shifts and the Y-rule — Implications in oil asphaltene stability

Author: Ruiz-Morales, Yosadara

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1280-1295(16)

Publisher: NRC Research Press

Jones and magnetoelectric birefringence of pure substances — A computational study

Authors: Rizzo, Antonio; Shcherbin, Dmitry; Ruud, Kenneth

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1352-1361(10)

Publisher: NRC Research Press

DFT studies of complexes between ethylenediamine tetraacetate and alkali and alkaline earth cations

Authors: Gajewski, Melissa; Klobukowski, Mariusz

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1492-1498(7)

Publisher: NRC Research Press

Validation of broken-symmetry density functional methods for the calculation of electron paramagnetic resonance parameters of dinuclear mixed-valence Mn^IVMn^III complexes

Authors: Schinzel, Sandra; Kaupp, Martin

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1521-1539(19)

Publisher: NRC Research Press

Experimental and theoretical investigations of selenium nuclear magnetic shielding tensors in Se-N heterocycles

Authors: Sutrisno, Andre; Lo, Andy Y.H.; Tang, Joel A.; Dutton, Jason L.; Farrar, Gregg J.; Ragogna, Paul J.; Zheng, Shaohui; Autschbach, Jochen; Schurko, Robert W.

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1546-1564(19)

Publisher: NRC Research Press

The Calculated Ionization Potential and Electron Affinity of Cationic Cyanine Dyes

Authors: Delgado, Juan C.; Ishikawa, Yasuyuki; Selsby, Ronald G.

Source: Photochemistry and Photobiology, Volume 85, Number 6, November/December 2009 , pp. 1286-1298(13)

Publisher: Blackwell Publishing

Modeling of Variation of Electronic Structure of Graphite Clusters Induced by Variation of Graphene Layer Number

Authors: Osadchy, A.V.; Obraztsova, E.D.

Source: Journal of Nanoelectronics and Optoelectronics, Volume 4, Number 2, August 2009 , pp. 236-238(3)

Publisher: American Scientific Publishers

Photochemistry and Thermal Decarboxylation of α-Phosphoryloxy-p-nitrophenylacetates

Authors: Corrie, John E. T.; Munasinghe, V. Ranjit N.; Rudbeck, Maria; Barth, Andreas

Source: Photochemistry and Photobiology, Volume 85, Number 5, September/October 2009 , pp. 1089-1096(8)

Publisher: Blackwell Publishing

First principles studies of silicon as a negative electrode material for lithium-ion batteries

Authors: Chevrier, V. L.; Zwanziger, J. W.; Dahn, J. R.

Source: Canadian Journal of Physics, Volume 87, Number 6, 1 June 2009 , pp. 625-632(8)

Publisher: NRC Research Press